KLG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | O4 | sing | 1.42Å | 1.38Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.46Å | 1.45Å | |
| N2 | S1 | sing | 1.66Å | 1.62Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C8 | sing | 1.81Å | 1.68Å | |
| O1 | S1 | doub | 1.42Å | 1.38Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C10 | N1 | 123.8° | 120.0° |
| O3 | C10 | C9 | 121.1° | 120.0° |
| C10 | N1 | O4 | 118.5° | 120.0° |
| N1 | C10 | C9 | 115.0° | 120.0° |
| C10 | N1 | H13 | 120.7° | 120.0° |
| O4 | N1 | H13 | 120.8° | 120.0° |
| N1 | O4 | H14 | 109.5° | 114.0° |
| C10 | C9 | H9 | 109.0° | 109.4° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C10 | C9 | N2 | 110.8° | 109.4° |
| H9 | C9 | H9A | 109.9° | 109.5° |
| H9 | C9 | N2 | 109.0° | 109.5° |
| H9A | C9 | N2 | 109.0° | 109.5° |
| C9 | N2 | S1 | 129.7° | 120.0° |
| C9 | N2 | HN2 | 103.2° | 120.0° |
| S1 | N2 | HN2 | 103.2° | 120.0° |
| N2 | S1 | O2 | 92.2° | 104.2° |
| N2 | S1 | C8 | 119.7° | 104.4° |
| N2 | S1 | O1 | 115.7° | 104.3° |
| O2 | S1 | C8 | 88.9° | 110.5° |
| O2 | S1 | O1 | 87.2° | 121.1° |
| C8 | S1 | O1 | 124.6° | 110.6° |
| S1 | C8 | C7 | 113.9° | 109.5° |
| S1 | C8 | H8 | 108.0° | 109.4° |
| S1 | C8 | H8A | 108.0° | 109.5° |
| C7 | C8 | H8 | 108.0° | 109.5° |
| C7 | C8 | H8A | 108.0° | 109.5° |
| C8 | C7 | C6 | 114.7° | 109.5° |
| C8 | C7 | H7 | 107.8° | 109.4° |
| C8 | C7 | H7A | 107.8° | 109.5° |
| H8 | C8 | H8A | 110.9° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.5° |
| C6 | C7 | H7A | 107.7° | 109.5° |
| C7 | C6 | C5 | 118.5° | 120.0° |
| C7 | C6 | C3 | 121.1° | 120.0° |
| H7 | C7 | H7A | 111.1° | 109.5° |
| C5 | C6 | C3 | 120.3° | 120.0° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C6 | C3 | C1 | 119.2° | 120.0° |
| C6 | C3 | H3 | 120.4° | 120.0° |
| C1 | C3 | H3 | 120.4° | 120.0° |
| C3 | C1 | C2 | 120.3° | 120.0° |
| C3 | C1 | H1 | 119.8° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C4 | 120.8° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | C2 | 118.7° | 120.0° |
| H4 | C4 | C2 | 120.7° | 120.0° |
| C4 | C2 | H2 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C10 | N1 | C9 | 177.8° | 179.7° |
| O3 | C10 | N1 | O4 | 2.1° | 0.0° |
| O3 | C10 | C9 | H9 | 176.9° | 120.0° |
| O3 | C10 | C9 | H9A | 63.1° | 120.0° |
| O3 | C10 | C9 | N2 | 56.9° | 0.0° |
| O3 | C10 | N1 | H13 | 177.9° | 179.9° |
| C10 | N1 | O4 | H13 | 180.0° | 179.9° |
| N1 | C10 | C9 | H9 | 1.0° | 60.3° |
| N1 | C10 | C9 | H9A | 119.0° | 59.7° |
| N1 | C10 | C9 | N2 | 121.0° | 179.7° |
| C10 | N1 | O4 | H14 | 1.0° | 179.9° |
| O4 | N1 | C10 | C9 | 179.9° | 179.7° |
| C10 | C9 | H9 | H9A | 119.4° | 120.0° |
| C10 | C9 | H9 | N2 | 121.1° | 120.0° |
| C10 | C9 | H9A | N2 | 121.1° | 120.0° |
| C10 | C9 | N2 | S1 | 55.9° | 165.0° |
| C10 | C9 | N2 | HN2 | 175.8° | 15.0° |
| C9 | C10 | N1 | H13 | 0.1° | 0.3° |
| H9 | C9 | H9A | N2 | 119.5° | 120.1° |
| H9 | C9 | N2 | S1 | 64.1° | 45.0° |
| H9 | C9 | N2 | HN2 | 55.8° | 135.0° |
| H9A | C9 | N2 | S1 | 175.8° | 75.0° |
| H9A | C9 | N2 | HN2 | 64.2° | 105.0° |
| C9 | N2 | S1 | HN2 | 120.0° | 180.0° |
| C9 | N2 | S1 | O2 | 45.0° | 51.1° |
| C9 | N2 | S1 | C8 | 44.9° | 65.0° |
| C9 | N2 | S1 | O1 | 132.9° | 178.9° |
| N2 | S1 | O2 | C8 | 119.7° | 111.7° |
| N2 | S1 | O2 | O1 | 115.6° | 116.8° |
| N2 | S1 | C8 | O1 | 177.6° | 111.6° |
| N2 | S1 | C8 | C7 | 169.3° | 180.0° |
| N2 | S1 | C8 | H8 | 70.7° | 60.0° |
| N2 | S1 | C8 | H8A | 49.3° | 60.0° |
| HN2 | N2 | S1 | O2 | 74.9° | 129.0° |
| HN2 | N2 | S1 | C8 | 164.8° | 115.0° |
| HN2 | N2 | S1 | O1 | 12.9° | 1.1° |
| O2 | S1 | C8 | O1 | 85.7° | 136.8° |
| O2 | S1 | C8 | C7 | 77.4° | 68.4° |
| O2 | S1 | C8 | H8 | 162.6° | 51.6° |
| O2 | S1 | C8 | H8A | 42.6° | 171.6° |
| S1 | C8 | C7 | H8 | 120.0° | 120.0° |
| S1 | C8 | C7 | H8A | 120.0° | 120.0° |
| S1 | C8 | H8 | H8A | 118.2° | 120.0° |
| S1 | C8 | C7 | C6 | 146.1° | 180.0° |
| S1 | C8 | C7 | H7 | 93.9° | 60.0° |
| S1 | C8 | C7 | H7A | 26.1° | 60.0° |
| O1 | S1 | C8 | C7 | 8.3° | 68.4° |
| O1 | S1 | C8 | H8 | 111.7° | 171.6° |
| O1 | S1 | C8 | H8A | 128.3° | 51.6° |
| C7 | C8 | H8 | H8A | 118.2° | 120.0° |
| C8 | C7 | C6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | H7A | 120.0° | 120.0° |
| C8 | C7 | H7 | H7A | 117.9° | 120.0° |
| C8 | C7 | C6 | C5 | 145.3° | 90.0° |
| C8 | C7 | C6 | C3 | 37.9° | 89.8° |
| H8 | C8 | C7 | C6 | 26.1° | 60.1° |
| H8 | C8 | C7 | H7 | 146.1° | 179.9° |
| H8 | C8 | C7 | H7A | 93.9° | 60.0° |
| H8A | C8 | C7 | C6 | 93.9° | 60.0° |
| H8A | C8 | C7 | H7 | 26.1° | 60.0° |
| H8A | C8 | C7 | H7A | 146.1° | 180.0° |
| C6 | C7 | H7 | H7A | 117.8° | 120.1° |
| C7 | C6 | C5 | C3 | 176.9° | 179.8° |
| C7 | C6 | C3 | C1 | 177.8° | 180.0° |
| C7 | C6 | C3 | H3 | 2.1° | 0.1° |
| C7 | C6 | C5 | C4 | 178.5° | 179.9° |
| C7 | C6 | C5 | H5 | 1.5° | 0.0° |
| H7 | C7 | C6 | C5 | 25.2° | 29.9° |
| H7 | C7 | C6 | C3 | 157.9° | 150.2° |
| H7A | C7 | C6 | C5 | 94.7° | 150.0° |
| H7A | C7 | C6 | C3 | 82.1° | 30.2° |
| C5 | C6 | C3 | C1 | 1.0° | 0.2° |
| C5 | C6 | C3 | H3 | 179.0° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 179.9° |
| C6 | C5 | C4 | C2 | 1.2° | 0.1° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C6 | C3 | C1 | C2 | 0.1° | 0.0° |
| C6 | C3 | C1 | H1 | 179.9° | 180.0° |
| C3 | C6 | C5 | C4 | 1.6° | 0.3° |
| C3 | C6 | C5 | H5 | 178.4° | 179.8° |
| C3 | C1 | C2 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.2° | 0.2° |
| C3 | C1 | C2 | H2 | 179.8° | 180.0° |
| H3 | C3 | C1 | C2 | 179.8° | 180.0° |
| H3 | C3 | C1 | H1 | 0.2° | 0.0° |
| C1 | C2 | C4 | C5 | 0.3° | 0.2° |
| C1 | C2 | C4 | H4 | 179.6° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 179.8° |
| H1 | C1 | C2 | C4 | 179.8° | 179.8° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| C5 | C4 | H4 | C2 | 180.0° | 179.9° |
| C5 | C4 | C2 | H2 | 179.7° | 180.0° |
| H5 | C5 | C4 | H4 | 1.2° | 0.1° |
| H5 | C5 | C4 | C2 | 178.8° | 180.0° |
| H4 | C4 | C2 | H2 | 0.3° | 0.1° |
| H13 | N1 | O4 | H14 | 179.1° | 0.1° |
